| BindingDB Link |
50447842
|
| SMILES |
CC(C)(C[C@H]1C2=CC[C@H]([C@@](C)(CC3)[C@@H](CC4)C(C)(C)[C@H]3OC(/C=C/c3ccccc3)=O)[C@]4(C)[C@]2(C)CC[C@@]11C(O)=O)C[C@H]1OC(/C(/C)=C/C)=O
|
| Download |
50447842.mol2, BDB-kin50447842.pdbqt
|
| Total Surface Area |
520,42
|
| TPSA |
89,9
|
| cLogS |
-8,525
|
| MW |
684,954
|
| cLogP |
9,2174
|
| H-Acceptors |
6
|
| H-Donors |
1
|
| Ro5 violations |
2
|
| Druglikeness |
-6,4723
|
| DrugScore |
4,30350750542061E-02
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Human Intestinal Absorption |
HIA+
|
| Blood-Brain Barrier |
BBB+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
1,1149
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
Inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Substrate
|
| CYP450 1A2 Inhibitor |
Inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Non-inhibitor
|
| CYP450 3A4 Inhibitor |
Non-inhibitor
|
| CYP Inhibitory Promiscuity |
Low CYP Inhibitory Promiscuity
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogenicity (Three-class) |
Non-required
|
| Biodegradation |
Not ready biodegradable
|
| Rat Acute Toxicity |
2,7582
|
| hERG inhibition (predictor I) |
Weak inhibitor
|
| hERG inhibition (predictor II) |
Non-inhibitor
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) |
1,7079
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity (pLC50 mg/L) |
-0,2282
|
| Acute Oral Toxicity |
III
|
| Carcinogens |
Non-carcinogens
|
| Honey Bee Toxicity |
High HBT
|
| Subcellular localization |
Mitochondria
|
